[
  {
    "molid": "mol20793",
    "smiles": "O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)sc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C([O-])c1cc(F)c2nc([NH+]3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)sc2c1",
        "std_free_energy": -4.2977519035339355,
        "relative_population": 0.5728708012587449
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)sc2c1",
        "std_free_energy": -3.9719605445861816,
        "relative_population": 0.4135873983853916
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])c1cc(F)c2nc(N3[C@@H]4CC[C@H]3C[C@@H](OCc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)sc2c1",
        "std_free_energy": -10.283592224121094,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]